bicyclo[2.2.1]hepta-2,5-diene; dichloropalladium

• ChemBase ID: 147124
• Molecular Formular: C7H8Cl2Pd
• Molecular Mass: 269.46442
• Monoisotopic Mass: 267.90379162
• SMILES: C1C2C=CC1C=C2.Cl[Pd]Cl
• Canonical SMILES: C1=CC2CC1C=C2.Cl[Pd]Cl
• InChI: InChI=1S/C7H8.2ClH.Pd/c1-2-7-4-3-6(1)5-7;;;/h1-4,6-7H,5H2;2*1H;/q;;;+2/p-2
• InChIKey: BNCRZJHZZCMDNP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hepta-2,5-diene; dichloropalladium
• IUPAC Traditional name: norbornadiene; palladium chloride
• Synonyms: Dichloro (norbornadiene)palladium(II); NSC 176915; PdCl2(nbd); (Bicyclo[2.2.1]hepta-2,5-diene)dichloropalladium(II); (Bicyclo[2.2.1]hepta-2,5-diene)dichloropalladium(II); Dichloro(norbornadiene)palladium(II); (双环[2.2.1]庚-2,5-二烯)二氯钯(II)

Database IDs

• CAS Number: 12317-46-3
• EC Number: 235-583-2
• MDL Number: MFCD00134222
• PubChem SID: 162241315; 24862295
• PubChem CID: 11346242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6093123
• LogD (pH = 7.4): 1.6093123
• Log P: 1.6093123
• Molar Refractivity: 32.5332 cm^3
• Polarizability: 11.724419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 260 °C (dec.)(lit.); 260°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; Pd 39.5%
• Empirical Formula (Hill Notation): C7H8Cl2Pd

DETAILS

Sigma Aldrich - 362174

Packaging
1 g in glass bottle
Application
Catalyst for:
• Aerobic kinetic resolution of secondary alcohols1
• Kinetic oxidative resolution of 1-phenyl ethanol2
• Oxidative kinetic resolution-Claisen rearrangement sequence3
• Aerobic oxidation of secondary alcohols4